2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxopyrimidin-1-yl]-N,N-dimethylacetamide

C27H28F3N7O2 — CID 166541294

About 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxopyrimidin-1-yl]-N,N-dimethylacetamide

2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxopyrimidin-1-yl]-N,N-dimethylacetamide (PubChem CID 166541294) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxopyrimidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxopyrimidin-1-yl]-N,N-dimethylacetamide
• PubChem CID: 166541294
• Molecular Formula: C27H28F3N7O2
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.23
• IUPAC Name: 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxopyrimidin-1-yl]-N,N-dimethylacetamide
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N(C)c3cnc(=O)n(CC(=O)N(C)C)c3)ccc2n1
• InChI: InChI=1S/C27H28F3N7O2/c1-15(19-7-6-8-20(24(19)28)25(29)30)32-26-21-11-17(9-10-22(21)33-16(2)34-26)36(5)18-12-31-27(39)37(13-18)14-23(38)35(3)4/h6-13,15,25H,14H2,1-5H3,(H,32,33,34)/t15-/m1/s1
• InChIKey: LSJWPTFKHQJXLG-OAHLLOKOSA-N
• XLogP: 4.60
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxopyrimidin-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxopyrimidin-1-yl]-N,N-dimethylacetamide (CID 166541294) is 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxopyrimidin-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxopyrimidin-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxopyrimidin-1-yl]-N,N-dimethylacetamide is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N(C)c3cnc(=O)n(CC(=O)N(C)C)c3)ccc2n1.

What is the InChIKey of 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxopyrimidin-1-yl]-N,N-dimethylacetamide?

The InChIKey is LSJWPTFKHQJXLG-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-15(19-7-6-8-20(24(19)28)25(29)30)32-26-21-11-17(9-10-22(21)33-16(2)34-26)36(5)18-12-31-27(39)37(13-18)14-23(38)35(3)4/h6-13,15,25H,14H2,1-5H3,(H,32,33,34)/t15-/m1/s1.

What are the key properties of 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxopyrimidin-1-yl]-N,N-dimethylacetamide?

2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxopyrimidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 539.56 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxopyrimidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 166541294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).